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Showing structure for CHEM004788: BAKERS YEAST EXTRACT
24973165 -OEChem-03252318043D 35 38 0 1 0 0 0 0 0999 V2000 2.4373 3.3804 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 3.2111 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 0.7204 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5496 -0.1775 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -0.2802 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 -1.5033 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 -1.5664 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 1.7998 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 0.1506 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -0.8828 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -2.5080 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 -0.0511 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 -2.6388 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -2.1890 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4079 1.4331 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -1.1308 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 2.8562 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -2.4125 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 -0.5945 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 1.6970 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 0.6861 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 1.1251 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 1.3546 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 2.3224 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -3.5260 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5494 0.9299 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 -3.6364 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 -2.9818 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 2.2422 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 -0.9799 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -3.2394 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 -1.3716 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 2.6921 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 0.8908 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 4.0738 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 35 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24973165 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.65 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.66 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.5 4 -0.14 5 -0.14 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 3 1 2 17 anion 5 3 4 5 6 7 rings 6 4 6 9 10 11 14 rings 6 5 7 12 13 16 18 rings 6 9 10 15 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 017D0F6D00000001 > <PUBCHEM_MMFF94_ENERGY> 69.3802 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.76 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18268149953481412543 10967382 1 18268147556784101346 1100329 8 18411138043359688715 12173636 292 17545600518468622188 12403259 226 18335978667238350581 12403260 363 18413383225256225775 12422481 6 18119779570203278056 12553582 1 18264759970444639890 13132413 78 18269835328570293502 13140716 1 18337949124733839506 13583140 156 17676764280688459699 138480 1 18410573972567723336 14022347 108 18191314771289478722 14178342 30 18196912552400501346 14790565 3 18192997239187160164 14955137 171 18052285936682362171 15042514 8 17832419796427357186 15196674 1 18341892931446576019 15442244 35 18411979148132245227 15475509 8 17699035918773051076 15536298 74 18201434727465865170 1601671 61 18411702041559157270 16945 1 18411703226559116059 17492 89 18338796835546964187 17980427 23 17987777692549221246 1813 80 17677053426191924334 18785283 64 18188219804553925389 19591789 44 18051411760266155895 20642791 178 18189340237674405468 20671657 1 18411704313301756589 20739085 24 17837235695773877459 21033648 29 17844509033990298643 21267235 1 18341338781796975507 21501502 16 18267865162911047823 221490 88 18335990856165827619 2255824 54 18335703879335659694 23184049 59 18268991990341019755 2334 1 17978508963897985202 23366157 5 18114460175359127974 23402539 116 18127117589703762886 23558518 356 18190455163301581579 23559900 14 18343292686820399354 25147074 1 18201722899108694239 2748010 2 18051122601650611326 3071541 12 18337955691955125620 3091708 16 9719279814724007370 335352 9 18340485543604027767 34934 24 18337666404581103426 350125 39 18411141338100699489 43471831 8 17977381968816738562 4409770 3 17467054268465569348 474 4 18042401507368580904 5104073 3 18341891844936006043 6992083 37 18197789794869176273 7364860 26 18340204193286791984 7832392 63 18412822473730350778 81228 2 17761229725616333666 84936 182 18127129899233124656 90316 7 18045761417772289154 9709674 26 18412265055911454795 9981440 41 17760642964148426720 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 7.42 3.72 0.8 3.83 2.26 0.08 -0.75 -0.73 -2.77 0.71 -0.2 0.36 -0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 953.216 > <PUBCHEM_SHAPE_VOLUME> 221.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004788: BAKERS YEAST EXTRACT
